ChemSpider 2D Image | N-(4-Phenoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide | C24H25N3O2

N-(4-Phenoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide

  • Molecular FormulaC24H25N3O2
  • Average mass387.474 Da
  • Monoisotopic mass387.194672 Da
  • ChemSpider ID2214235

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperazineacetamide, N-(4-phenoxyphenyl)-4-phenyl- [ACD/Index Name]
MFCD03414434 [MDL number]
N-(4-Phenoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Phenoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide [ACD/IUPAC Name]
N-(4-Phénoxyphényl)-2-(4-phényl-1-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
692773-82-3 [RN]
JS-2011
N-(4-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
N-(4-Phenoxy-phenyl)-2-(4-phenyl-piperazin-1-yl)-acetamide
N-(4-phenoxyphenyl)-2-(4-phenylpiperazino)acetamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000594099 [DBID]
SMR000143158 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.5±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 333.77
    ACD/KOC (pH 5.5): 1502.14
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1286.74
    ACD/KOC (pH 7.4): 5790.99
    Polar Surface Area: 45 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 321.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-012  (Modified Grain method)
    Subcooled liquid VP: 4.89E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5475
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1072 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -13.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7508
   Biowin2 (Non-Linear Model)     :   0.8318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7650  (months      )
   Biowin4 (Primary Survey Model) :   3.0050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0451
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0572
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.52E-008 Pa (4.89E-010 mm Hg)
  Log Koa (Koawin est  ): 17.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46 
       Octanol/air (Koa) model:  2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.1425 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.588 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.254E+005
      Log Koc:  5.353 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.749 (BCF = 560.7)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+012  hours   (5.283E+010 days)
    Half-Life from Model Lake : 1.383E+013  hours   (5.763E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2e-005        0.92         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


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